[molpro-user] P86 functional difference between Molpro and Gaussian09
goodpast at caltech.edu
Sat Oct 4 00:22:55 BST 2014
I am trying to determine what is the difference between P86 in Molpro
and Gaussian09. On a simple Ne atom in the 6-31g basis for B88 ONLY I
Therefore B88 is the same. But, for BP86 in both codes I get
Anyone know why?
More information about the Molpro-user